taurine   

GtoPdb Ligand ID: 2379

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 88.77
Molecular weight 125.01
XLogP -1.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCCS(=O)(=O)O
Isomeric SMILES NCCS(=O)(=O)O
InChI InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChI Key XOAAWQZATWQOTB-UHFFFAOYSA-N
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Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel